(Q104990442)

English

(3S,4S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

3,12-Dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

502.329439192 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₀H₄₆O₆

0 references

canonical SMILES

O=C(O)C12CCC3(C(=CCC4C5(C)CCC(O)C(C(=O)O)(C)C5CCC43C)C2C(O)C(C)(C)CC1)C

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isomeric SMILES

CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O

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found in taxon

Ilex rotunda

1 reference

stated in

Triterpenes and triterpene glycosides from the leaves of Ilex rotunda

Identifiers

InChI

InChI=1S/C30H46O6/c1-25(2)13-15-30(24(35)36)16-14-27(4)17(21(30)22(25)32)7-8-18-26(3)11-10-20(31)29(6,23(33)34)19(26)9-12-28(18,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21-,22+,26-,27-,28-,29+,30+/m1/s1

0 references

InChIKey

DVZQJJHIDXRSFW-VZCJQHKYSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

DVZQJJHIDXRSFW-VZCJQHKYSA-N

(Q104990442)

(3S,4S,4aR,6aR,6bS,8aR,12S,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

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Identifiers

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